sodium;N-benzyl-5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanamide;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-oxo-4-phenylbutanamide;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;phenylmethanamine;hydroxide

C66H61Br3F3N18NaO16 — CID 157340417

IUPACsodium;N-benzyl-5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanamide;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-oxo-4-phenylbutanamide;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;phenylmethanamine;hydroxide
SMILESCOC(=O)C(=O)CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.NCc1ccccc1.O=C(CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C(=O)NCc1ccccc1.O=C(CCc1ccccc1)C(=O)NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.[Na+].[OH-]
InChIInChI=1S/C22H18BrFN6O5.C21H20BrFN6O4.C16H13BrFN5O6.C7H9N.Na.H2O/c23-15-11-14(8-9-16(15)24)30-20(29-34-22(30)33)18-19(28-35-27-18)25-10-4-7-17(31)21(32)26-12-13-5-2-1-3-6-13;22-15-12-14(7-8-16(15)23)26-20(27-32)18-19(29-33-28-18)24-10-11-25-21(31)17(30)9-6-13-4-2-1-3-5-13;1-27-15(25)11(24)3-2-6-19-13-12(20-29-21-13)14-22-28-16(26)23(14)8-4-5-10(18)9(17)7-8;8-6-7-4-2-1-3-5-7;;/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,25,28)(H,26,32);1-5,7-8,12,32H,6,9-11H2,(H,24,29)(H,25,31)(H,26,27);4-5,7H,2-3,6H2,1H3,(H,19,21);1-5H,6,8H2;;1H2/q;;;;+1;/p-1
InChIKeyBGIFIPQLVVZWGJ-UHFFFAOYSA-M
MW1682.02 g/mol
LogP5.30
Rot. Bonds29

About sodium;N-benzyl-5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanamide;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-oxo-4-phenylbutanamide;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;phenylmethanamine;hydroxide

sodium;N-benzyl-5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanamide;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-oxo-4-phenylbutanamide;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;phenylmethanamine;hydroxide (PubChem CID 157340417) has the molecular formula C66H61Br3F3N18NaO16 and a molecular weight of 1682.02 g/mol. Its IUPAC name is sodium;N-benzyl-5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanamide;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-oxo-4-phenylbutanamide;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;phenylmethanamine;hydroxide.

Molecular Properties

Compound Namesodium;N-benzyl-5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanamide;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-oxo-4-phenylbutanamide;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;phenylmethanamine;hydroxide
PubChem CID157340417
Molecular FormulaC66H61Br3F3N18NaO16
Molecular Weight1682.02 g/mol
Exact Mass1678.19
IUPAC Namesodium;N-benzyl-5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanamide;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-oxo-4-phenylbutanamide;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;phenylmethanamine;hydroxide
SMILESCOC(=O)C(=O)CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.NCc1ccccc1.O=C(CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C(=O)NCc1ccccc1.O=C(CCc1ccccc1)C(=O)NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.[Na+].[OH-]
InChIInChI=1S/C22H18BrFN6O5.C21H20BrFN6O4.C16H13BrFN5O6.C7H9N.Na.H2O/c23-15-11-14(8-9-16(15)24)30-20(29-34-22(30)33)18-19(28-35-27-18)25-10-4-7-17(31)21(32)26-12-13-5-2-1-3-6-13;22-15-12-14(7-8-16(15)23)26-20(27-32)18-19(29-33-28-18)24-10-11-25-21(31)17(30)9-6-13-4-2-1-3-5-13;1-27-15(25)11(24)3-2-6-19-13-12(20-29-21-13)14-22-28-16(26)23(14)8-4-5-10(18)9(17)7-8;8-6-7-4-2-1-3-5-7;;/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,25,28)(H,26,32);1-5,7-8,12,32H,6,9-11H2,(H,24,29)(H,25,31)(H,26,27);4-5,7H,2-3,6H2,1H3,(H,19,21);1-5H,6,8H2;;1H2/q;;;;+1;/p-1
InChIKeyBGIFIPQLVVZWGJ-UHFFFAOYSA-M
XLogP5.30
TPSA485.26 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds29
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001682.02
LogP ≤ 55.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;N-benzyl-5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanamide;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-oxo-4-phenylbutanamide;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;phenylmethanamine;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;N-benzyl-5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanamide;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-oxo-4-phenylbutanamide;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;phenylmethanamine;hydroxide?
The IUPAC name of sodium;N-benzyl-5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanamide;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-oxo-4-phenylbutanamide;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;phenylmethanamine;hydroxide (CID 157340417) is sodium;N-benzyl-5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanamide;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-oxo-4-phenylbutanamide;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;phenylmethanamine;hydroxide.
What is the SMILES notation for sodium;N-benzyl-5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanamide;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-oxo-4-phenylbutanamide;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;phenylmethanamine;hydroxide?
The canonical SMILES for sodium;N-benzyl-5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanamide;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-oxo-4-phenylbutanamide;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;phenylmethanamine;hydroxide is COC(=O)C(=O)CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.NCc1ccccc1.O=C(CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C(=O)NCc1ccccc1.O=C(CCc1ccccc1)C(=O)NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.[Na+].[OH-].
What is the InChIKey of sodium;N-benzyl-5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanamide;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-oxo-4-phenylbutanamide;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;phenylmethanamine;hydroxide?
The InChIKey is BGIFIPQLVVZWGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18BrFN6O5.C21H20BrFN6O4.C16H13BrFN5O6.C7H9N.Na.H2O/c23-15-11-14(8-9-16(15)24)30-20(29-34-22(30)33)18-19(28-35-27-18)25-10-4-7-17(31)21(32)26-12-13-5-2-1-3-6-13;22-15-12-14(7-8-16(15)23)26-20(27-32)18-19(29-33-28-18)24-10-11-25-21(31)17(30)9-6-13-4-2-1-3-5-13;1-27-15(25)11(24)3-2-6-19-13-12(20-29-21-13)14-22-28-16(26)23(14)8-4-5-10(18)9(17)7-8;8-6-7-4-2-1-3-5-7;;/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,25,28)(H,26,32);1-5,7-8,12,32H,6,9-11H2,(H,24,29)(H,25,31)(H,26,27);4-5,7H,2-3,6H2,1H3,(H,19,21);1-5H,6,8H2;;1H2/q;;;;+1;/p-1.
What are the key properties of sodium;N-benzyl-5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanamide;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-oxo-4-phenylbutanamide;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;phenylmethanamine;hydroxide?
sodium;N-benzyl-5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanamide;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-oxo-4-phenylbutanamide;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;phenylmethanamine;hydroxide has a molecular weight of 1682.02 g/mol, XLogP of 5.30, 29 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-benzyl-5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanamide;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-oxo-4-phenylbutanamide;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;phenylmethanamine;hydroxide is sourced from PubChem (CID 157340417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).